ergo
integrals_2el_K.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
37 #ifndef INTEGRALS_2EL_K_HEADER
38 #define INTEGRALS_2EL_K_HEADER
39 
40 #include "basisinfo.h"
41 #include "integrals_2el.h"
42 #include "csr_matrix.h"
43 
44 int
45 compute_K_by_boxes(const BasisInfoStruct & basisInfo,
46  const IntegralInfo & integralInfo,
47  const JK::ExchWeights & CAM_params_in,
48  const JK::Params& J_K_params,
49  csr_matrix_struct* K_CSR,
50  csr_matrix_struct* densCSR,
51  int symmetryFlag);
52 
53 int
55  const IntegralInfo & integralInfo,
56  const JK::ExchWeights & CAM_params_in,
57  const JK::Params& J_K_params,
58  ergo_real* K_dense,
59  const ergo_real* D_dense,
60  int symmetryFlag);
61 
62 #endif
matrix_algebra.h
A few matrix algebra routines for dense matrices.
template_blas_sqrt
Treal template_blas_sqrt(Treal x)
IntegralInfo::GetMMLimitTable
const MMLimitTable & GetMMLimitTable() const
Definition: integral_info.h:110
JK::Params::threshold_K
ergo_real threshold_K
Definition: integrals_2el.h:48
box_struct
Definition: integrals_2el_utils.h:71
box_struct_basic::firstChildBoxIndex
int firstChildBoxIndex
Definition: box_system.h:59
BoxSystem::noOfLevels
int noOfLevels
Definition: box_system.h:74
get_basisFuncGroupInfoList_maxsize
static int get_basisFuncGroupInfoList_maxsize(int distrCountTot, const DistributionSpecStructLabeled *distrList, int numberOfLevels, const int *levelStartIndexList, const int *levelCounterList, const box_struct *boxList, int **basisFuncGroupList)
Definition: integrals_2el_K.cc:447
BasisInfoStruct::noOfBasisFuncs
int noOfBasisFuncs
Definition: basisinfo.h:120
pi.h
Constants for the number pi and some related numbers like sqrt(pi).
get_list_of_labeled_distrs_maxLimitingFactor
int get_list_of_labeled_distrs_maxLimitingFactor(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real threshold, ergo_real *resultMaxLimitingFactor, ergo_real maxDensityMatrixElement)
Definition: integrals_2el_utils.cc:269
compute_K_by_boxes_dense
int compute_K_by_boxes_dense(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params_in, const JK::Params &J_K_params, ergo_real *K_dense, const ergo_real *D_dense, int symmetryFlag)
Definition: integrals_2el_K.cc:1161
K_joblist_thread_struct::integralInfo
const IntegralInfo * integralInfo
Definition: integrals_2el_K.cc:201
csr_matrix.h
Compressed sparse row (CSR) matrix functionality.
K_joblist_thread_struct::K_joblist_thread_struct
K_joblist_thread_struct(int nBasisFuncsIn, const JK::ExchWeights &CAM_paramsIn)
Definition: integrals_2el_K.cc:215
execute_joblist_K_threaded
static int execute_joblist_K_threaded(int noOfThreads, csr_matrix_struct *densCSR, int noOfBasisFuncs, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, int maxNoOfMonomials, int basisFuncListCount_max, const box_struct *boxList, const job_list_entry_K_struct *jobList_K, int noOfJobs_K, ergo_real threshold, csr_matrix_struct *K_CSR, int symmetryFlag)
Definition: integrals_2el_K.cc:284
DistributionSpecStructLabeled::basisFuncIndex_1
int basisFuncIndex_1
Definition: basisinfo.h:59
MAX_MULTIPOLE_DEGREE_BASIC
#define MAX_MULTIPOLE_DEGREE_BASIC
Definition: multipole_prep.h:48
BoxSystem::totNoOfBoxes
int totNoOfBoxes
Definition: box_system.h:73
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
box_struct::basicBox
box_struct_basic basicBox
Definition: integrals_2el_utils.h:73
K_joblist_thread_struct::noOfJobs_K_total
int noOfJobs_K_total
Definition: integrals_2el_K.cc:210
K_joblist_thread_struct
Definition: integrals_2el_K.cc:198
ergo_real
double ergo_real
Definition: realtype.h:69
BoxSystem::boxList
box_struct_basic * boxList
Definition: box_system.h:76
K_joblist_thread_struct::nBasisFuncs
int nBasisFuncs
Definition: integrals_2el_K.cc:200
basisFuncGroupPairStruct::i2
int i2
Definition: integrals_2el_K.cc:425
box_level_struct::noOfBoxes
int noOfBoxes
Definition: box_system.h:64
dmatElementStruct
Definition: integrals_2el_K.cc:500
ergo_CSR_create
int ergo_CSR_create(csr_matrix_struct *csr, int symmetryFlag, int n, long nnz, const std::vector< int > &rowind, const std::vector< int > &colind)
Definition: csr_matrix.cc:75
BasisInfoStruct
Definition: basisinfo.h:112
K_joblist_thread_struct::K_CSR_shared
csr_matrix_struct * K_CSR_shared
Definition: integrals_2el_K.cc:203
BoxSystem::levelList
box_level_struct levelList[MAX_NO_OF_BOX_LEVELS]
Definition: box_system.h:75
box_struct_basic::noOfItems
int noOfItems
Definition: box_system.h:56
K_joblist_thread_struct::densCSR
const csr_matrix_struct * densCSR
Definition: integrals_2el_K.cc:204
JK::Params
Definition: integrals_2el.h:45
template_blas_fabs
Treal template_blas_fabs(Treal x)
DistributionSpecStructLabeled::basisFuncIndex_2
int basisFuncIndex_2
Definition: basisinfo.h:60
getDmatLimitMatrixCSRList
static int getDmatLimitMatrixCSRList(csr_matrix_struct *dmatLimitMatrixCSRList, int numberOfLevels, const csr_matrix_struct *densCSR, const int *const *basisFuncGroupList, const int *basisFuncGroupCounterList)
Definition: integrals_2el_K.cc:572
prep_info_for_K
int prep_info_for_K(int maxCount, distr_org_struct &org, int distrCountCurrBox, const ergo_real *multipoleNormVectorList, const int *multipoleDegreeList, const ergo_real *limitingFactorList, const int *basisFuncGroupList1, const int *basisFuncGroupList2)
Definition: integrals_2el_K_prep_groups.cc:40
job_list_entry_K_struct::useMultipole
int useMultipole
Definition: integrals_2el_K.cc:59
box_struct_basic::centerCoords
ergo_real centerCoords[3]
Definition: box_system.h:54
compute_extent_for_list_of_distributions
void compute_extent_for_list_of_distributions(int n, DistributionSpecStructLabeled *distrList, ergo_real threshold, ergo_real maxLimitingFactor, ergo_real maxabsDmatelement)
Definition: integrals_2el_utils.cc:252
K_joblist_thread_struct::resultCode
int resultCode
Definition: integrals_2el_K.cc:213
allocate_buffers_needed_by_integral_code
void allocate_buffers_needed_by_integral_code(const IntegralInfo &integralInfo, int maxNoOfMonomials, int basisFuncListCount_max, JK_contribs_buffer_struct *bufferStruct)
Definition: integrals_2el_utils.cc:126
dmatElementStruct::x
ergo_real x
Definition: integrals_2el_K.cc:503
JK::Params::exchange_box_size
ergo_real exchange_box_size
Definition: integrals_2el.h:59
job_list_entry_K_struct::boxIndex_1
int boxIndex_1
Definition: integrals_2el_K.cc:57
create_box_system_and_reorder_distrs
int create_box_system_and_reorder_distrs(int distrCount, DistributionSpecStructLabeled *distrList, ergo_real toplevelBoxSize, BoxSystem &boxSystem)
Definition: integrals_2el_utils.cc:508
compare_dmatElements
static int compare_dmatElements(const void *p1, const void *p2)
Definition: integrals_2el_K.cc:507
integrals_2el_util_funcs.h
Code for utility functions used by 2-electron integral computation (i.e. computation of J and K matri...
compute_K_by_boxes
int compute_K_by_boxes(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params_in, const JK::Params &J_K_params, csr_matrix_struct *K_CSR, csr_matrix_struct *densCSR, int symmetryFlag)
Definition: integrals_2el_K.cc:679
basisFuncGroupPairStruct
Definition: integrals_2el_K.cc:423
box_level_struct::startIndexInBoxList
int startIndexInBoxList
Definition: box_system.h:65
IntegralInfo
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
csr_matrix_struct::n
int n
Definition: csr_matrix.h:52
K_joblist_thread_struct::symmetryFlag
int symmetryFlag
Definition: integrals_2el_K.cc:214
ergo_CSR_get_values_singlerow
int ergo_CSR_get_values_singlerow(const csr_matrix_struct *csr, int row, std::vector< int > &colind, std::vector< ergo_real > &values, int nvalues)
Definition: csr_matrix.cc:358
DistributionSpecStructLabeled
Definition: basisinfo.h:58
dmatElementStruct::i1
int i1
Definition: integrals_2el_K.cc:501
integrals_2el_utils.h
Code for various utilities used by 2-electron integral computation (i.e. computation of J and K matri...
csr_matrix_struct
Definition: csr_matrix.h:51
Util::TimeMeter::print
void print(int area, const char *routine)
Definition: utilities.h:111
K_joblist_thread_struct::noOfThreads
int noOfThreads
Definition: integrals_2el_K.cc:212
integrals_2el_K_kernel.h
Code for computational kernel for computing the Hartree-Fock exchange matrix K.
execute_joblist_K_serial
static int execute_joblist_K_serial(csr_matrix_struct *densCSR, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, int maxNoOfMonomials, int basisFuncListCount_max, const box_struct *boxList, const job_list_entry_K_struct *jobList_K, int noOfJobs_K, ergo_real threshold, csr_matrix_struct *K_CSR, int symmetryFlag)
Definition: integrals_2el_K.cc:376
box_struct_basic::firstItemIndex
int firstItemIndex
Definition: box_system.h:57
distr_list_description_struct::org
distr_org_struct org
Definition: organize_distrs_mm.h:64
get_list_of_labeled_distrs
int get_list_of_labeled_distrs(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real threshold, DistributionSpecStructLabeled *resultList, int maxCountDistrs, ergo_real maxLimitingFactor, const ergo_real *dens, ergo_real maxDensityMatrixElement)
Definition: integrals_2el_utils.cc:369
box_struct::distrListForK
distr_list_description_struct distrListForK
Definition: integrals_2el_utils.h:79
utilities.h
Basic OS access utilities.
free_buffers_needed_by_integral_code
void free_buffers_needed_by_integral_code(JK_contribs_buffer_struct *bufferStruct)
Definition: integrals_2el_utils.cc:152
MMLimitTable::get_max_abs_mm_contrib
ergo_real get_max_abs_mm_contrib(int degree1, const ergo_real *maxMomentVectorNormList1, int degree2, const ergo_real *maxMomentVectorNormList2, ergo_real distance) const
Definition: mm_limit_table.cc:196
ergo_CSR_add_to_element
int ergo_CSR_add_to_element(csr_matrix_struct *csr, int row, int col, ergo_real value)
Definition: csr_matrix.cc:252
A
#define A
LOG_CAT_INFO
#define LOG_CAT_INFO
Definition: output.h:49
compute_K_by_boxes_dense
int compute_K_by_boxes_dense(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params_in, const JK::Params &J_K_params, ergo_real *K_dense, const ergo_real *D_dense, int symmetryFlag)
Definition: integrals_2el_K.cc:1161
distr_org_struct::basisFuncGroupInfoListForK
std::vector< basis_func_group_info_for_box > basisFuncGroupInfoListForK
Definition: organize_distrs.h:133
create_joblist_exchange_for_two_boxes_recursive
static int create_joblist_exchange_for_two_boxes_recursive(const IntegralInfo &integralInfo, int maxNoOfMonomials, ergo_real threshold, const box_struct *boxList, int numberOfLevels, const csr_matrix_struct *dmatLimitMatrixCSRList, const int *basisFuncGroupCounterList, int currLevel, int boxIndex_1, int boxIndex_2, job_list_entry_K_struct *jobList_K, int maxNoOfJobs)
Definition: integrals_2el_K.cc:65
basisinfo.h
Code for setting up basis functions starting from shells.
BasisInfoStruct::basisFuncList
BasisFuncStruct * basisFuncList
Definition: basisinfo.h:121
integrals_2el.h
Parameters related to integral evaluation.
BasisFuncStruct::centerCoords
Vector3D centerCoords
Definition: basisinfo.h:90
ergo_CSR_get_nvalues_singlerow
int ergo_CSR_get_nvalues_singlerow(const csr_matrix_struct *csr, int row)
Definition: csr_matrix.cc:351
integrals_hermite.h
Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson sche...
LOG_AREA_INTEGRALS
#define LOG_AREA_INTEGRALS
Definition: output.h:60
JK::ExchWeights
Definition: integral_info.h:148
integrals_2el_K_prep_groups.h
Code for preparing basis function group information to be used for computing the Hartree-Fock exchang...
compute_multipole_moments
int compute_multipole_moments(const IntegralInfo &integralInfo, const DistributionSpecStruct *distr, multipole_struct_small *result)
Definition: multipole.cc:49
box_struct_basic::noOfChildBoxes
int noOfChildBoxes
Definition: box_system.h:58
multipole_struct_small
Definition: multipole_prep.h:62
HUGE_INTEGER_NUMBER
static const int HUGE_INTEGER_NUMBER
Definition: integrals_2el_K.cc:53
ergo_CSR_get_max_abs_element
ergo_real ergo_CSR_get_max_abs_element(const csr_matrix_struct *csr)
Definition: csr_matrix.cc:300
do_output_time
void do_output_time(int logCategory, int logArea, const char *s)
Definition: output.cc:159
output_current_memory_usage
void output_current_memory_usage(int logArea, const char *contextString)
Definition: output.cc:186
JK_contribs_buffer_struct
Definition: integrals_2el_utils.h:85
K_joblist_thread_struct::basisFuncListCount_max
int basisFuncListCount_max
Definition: integrals_2el_K.cc:206
get_K_contribs_from_2_interacting_boxes
int get_K_contribs_from_2_interacting_boxes(const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, int maxNoOfMonomials, csr_matrix_struct *result_K_CSR_shared, ResultMatContrib *resultMatContrib, const csr_matrix_struct *dens_CSR, int symmetryFlag, const distr_org_struct &distr_org_struct_1, const distr_org_struct &distr_org_struct_2, int interactionWithSelf, ergo_real threshold, JK_contribs_buffer_struct *bufferStructPtr, int use_multipole_screening_for_clusters, ergo_real boxDistance)
Definition: integrals_2el_K_kernel.cc:96
K_joblist_thread_struct::jobList_K
const job_list_entry_K_struct * jobList_K
Definition: integrals_2el_K.cc:209
job_list_entry_K_struct::boxIndex_2
int boxIndex_2
Definition: integrals_2el_K.cc:58
BoxSystem
Definition: box_system.h:71
compute_K_by_boxes
int compute_K_by_boxes(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params_in, const JK::Params &J_K_params, csr_matrix_struct *K_CSR, csr_matrix_struct *densCSR, int symmetryFlag)
Definition: integrals_2el_K.cc:679
compare_basisFuncGroupPairs
static int compare_basisFuncGroupPairs(const void *p1, const void *p2)
Definition: integrals_2el_K.cc:430
organize_distributions
int organize_distributions(const IntegralInfo &integralInfo, DistributionSpecStructLabeled *distrList_in, int distrCount, distr_org_struct *result, const ergo_real *boxCenterCoords, ergo_real boxWidth)
Definition: organize_distrs.cc:180
box_struct_basic::width
ergo_real width
Definition: box_system.h:55
distance
static ergo_real distance(const ergo_real *a, const ergo_real *b)
Coomputes distance between two points, they do not need to be of the Vector3D type.
Definition: dft_common.cc:526
ergo_CSR_get_element
ergo_real ergo_CSR_get_element(const csr_matrix_struct *csr, int row, int col)
Definition: csr_matrix.cc:278
DistributionSpecStructLabeled::distr
DistributionSpecStruct distr
Definition: basisinfo.h:65
ergo_CSR_destroy
int ergo_CSR_destroy(csr_matrix_struct *csr)
Definition: csr_matrix.cc:171
basisFuncGroupPairStruct::i1
int i1
Definition: integrals_2el_K.cc:424
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
mm_limit_table.h
MMLimitTable class used to predict the magnitude of contributions when using truncated multipole expa...
distr_org_struct::Data::maxDistanceOutsideBox
ergo_real maxDistanceOutsideBox
Definition: organize_distrs.h:136
execute_joblist_K_thread_func
static void * execute_joblist_K_thread_func(void *arg)
Definition: integrals_2el_K.cc:222
create_reduced_vector
static int create_reduced_vector(int nvalues, const std::vector< dmatElementStruct > &dmatElementList, std::vector< dmatElementStruct > &resultVector)
Definition: integrals_2el_K.cc:525
job_list_entry_K_struct
Definition: integrals_2el_K.cc:56
dmatElementStruct::i2
int i2
Definition: integrals_2el_K.cc:502
K_joblist_thread_struct::thread
pthread_t thread
Definition: integrals_2el_K.cc:199
DistributionSpecStructLabeled::limitingFactor
ergo_real limitingFactor
Definition: basisinfo.h:63
K_joblist_thread_struct::maxNoOfMonomials
int maxNoOfMonomials
Definition: integrals_2el_K.cc:205
integrals_2el_K.h
Code for computing the Hartree-Fock exchange matrix K.
JK::Params::noOfThreads_K
int noOfThreads_K
Definition: integrals_2el.h:61
K_joblist_thread_struct::boxList
const box_struct * boxList
Definition: integrals_2el_K.cc:208
distr_org_struct::data
Data data
Definition: organize_distrs.h:140
K_joblist_thread_struct::CAM_params
const JK::ExchWeights & CAM_params
Definition: integrals_2el_K.cc:202
Util::TimeMeter
Time-measuring class.
Definition: utilities.h:80
K_joblist_thread_struct::threshold
ergo_real threshold
Definition: integrals_2el_K.cc:207
BoxSystem::create_box_system
int create_box_system(box_item_struct *itemList, int noOfItems, ergo_real toplevelBoxSize)
Creates the box system.
Definition: box_system.cc:74
job_list_entry_K_struct::distance
ergo_real distance
Definition: integrals_2el_K.cc:60
K_joblist_thread_struct::thread_ID
int thread_ID
Definition: integrals_2el_K.cc:211